Skip to content

Commit

Permalink
enums
Browse files Browse the repository at this point in the history
  • Loading branch information
jmmshn committed Mar 15, 2024
1 parent 7e8f12d commit 45017c8
Showing 1 changed file with 25 additions and 6 deletions.
31 changes: 25 additions & 6 deletions tutorials/blob_storage.ipynb
Original file line number Diff line number Diff line change
Expand Up @@ -46,9 +46,7 @@
"\n",
"Which should already be configured in your `jobflow.yaml` file.\n",
"\n",
"For more details on how `additional_store` works please check out this example.\n",
"\n",
"https://github.com/materialsproject/jobflow/blob/main/examples/data_store.py\n"
"For more details on how `additional_store` works please check out this [example](https://github.com/materialsproject/jobflow/blob/main/examples/data_store.py).\n"
]
},
{
Expand All @@ -59,9 +57,9 @@
"source": [
"`atomate2` will automatically dispatch some well-known large objects to the `data` blob storage.\n",
"\n",
"A full list of the the objects that will automatically dispatched to blob storage can be found here:\n",
"A full list of the the objects that will automatically dispatched to blob storage can be found [here](https://github.com/materialsproject/atomate2/blob/22b2fa0f7152aa7716906da4cf08672b8960d45d/src/atomate2/vasp/jobs/base.py#L39-L52):\n",
"\n",
"\n",
"https://github.com/materialsproject/atomate2/blob/22b2fa0f7152aa7716906da4cf08672b8960d45d/src/atomate2/vasp/jobs/base.py#L39-L52\n",
"\n",
"A common usage case of object storage is in storing volumetric data from VASP outputs. The storage of volumetric data is turned off by default, but specific files can be turned on by setting the `task_document_kwargs` for any child class of `BaseVaspMaker`.\n",
"For example, to store the `CHGCAR` file, you would set the `task_document_kwargs` in StaticMaker as follows:\n"
Expand All @@ -80,7 +78,28 @@
"cell_type": "markdown",
"metadata": {},
"source": [
"From which you can create a job and execute it."
"Note that a valid list of object `Enum` values must be provided to `store_volumetric_data` in order to store the data. The list of valid objects can be found [here](https://github.com/materialsproject/emmet/blob/183d74c8ed640b64ba596eedbebba7072bc4f1af/emmet-core/emmet/core/vasp/calculation.py#L48)\n",
"\n",
"```python\n",
"class VaspObject(ValueEnum):\n",
" \"\"\"Types of VASP data objects.\"\"\"\n",
"\n",
" BANDSTRUCTURE = \"bandstructure\"\n",
" DOS = \"dos\"\n",
" CHGCAR = \"chgcar\"\n",
" AECCAR0 = \"aeccar0\"\n",
" AECCAR1 = \"aeccar1\"\n",
" AECCAR2 = \"aeccar2\"\n",
" TRAJECTORY = \"trajectory\"\n",
" ELFCAR = \"elfcar\"\n",
" WAVECAR = \"wavecar\"\n",
" LOCPOT = \"locpot\"\n",
" OPTIC = \"optic\"\n",
" PROCAR = \"procar\"\n",
"```\n",
"\n",
"\n",
"Using the `static_maker` we can create a job and execute it."
]
},
{
Expand Down

0 comments on commit 45017c8

Please sign in to comment.